[(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C9H13N3O4 — CID 86709011

IUPAC[(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCO[C@@H]1C=C[C@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1
InChIInChI=1S/C9H13N3O4/c1-6(13)15-5-8-7(11-12-10)3-4-9(14-2)16-8/h3-4,7-9H,5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyOUSCIFPSIUIDDJ-YIZRAAEISA-N
MW227.22 g/mol
LogP1.16
Rot. Bonds4

About [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 86709011) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID86709011
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name[(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCO[C@@H]1C=C[C@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1
InChIInChI=1S/C9H13N3O4/c1-6(13)15-5-8-7(11-12-10)3-4-9(14-2)16-8/h3-4,7-9H,5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyOUSCIFPSIUIDDJ-YIZRAAEISA-N
XLogP1.16
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 164609116
((2s,3r,6s)-3-Azido-6-ethoxy-3,6-dihydro-2h-pyran-2-yl)-methanol
CID 129828392
[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate
CID 134964212
[(2S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134970478
((2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 86709012
[(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6612605
[(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11593917
[(2S,3S,6S)-3-azido-6-propoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12193237
[(2S,3S,6S)-3-azido-2-ethoxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 12193242
[(2S,3S,6S)-3-azido-2-propoxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 12193243
[(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15727563
[(2S,3R)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15727565

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 86709011) is [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CO[C@@H]1C=C[C@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is OUSCIFPSIUIDDJ-YIZRAAEISA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6(13)15-5-8-7(11-12-10)3-4-9(14-2)16-8/h3-4,7-9H,5H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 227.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 86709011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).